#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/54/9015485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015485
loop_
_publ_author_name
'Topa, D.'
'Makovicky, E.'
_publ_section_title
;
 Eclarite: New data and interpretations
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              371
_journal_page_last               386
_journal_paper_doi               10.3749/canmin.50.2.371
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source        'Felbertal, Salzburg Province, Austria'
_chemical_formula_sum            'Bi13.604 Cu0.842 Fe0.45 Pb7.25 S28'
_chemical_name_mineral           Eclarite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0307
_cell_length_b                   22.7011
_cell_length_c                   54.6145
_cell_volume                     4997.299
_database_code_amcsd             0019708
_exptl_crystal_density_diffrn    7.073
_cod_original_formula_sum        'Bi13.604 Pb7.25 Cu.842 Fe.45 S28'
_cod_database_code               9015485
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Bi1 0.75000 0.14778 0.07009 1.00000 0.02440
Bi2 0.75000 0.33131 0.06587 1.00000 0.02450
Bi3 0.25000 0.22287 0.12551 1.00000 0.02470
Bi4 0.25000 0.40900 0.12321 1.00000 0.02510
Bi5 0.25000 0.03474 0.24492 1.00000 0.02380
Bi6 0.25000 0.37471 0.25152 1.00000 0.02520
Bi7 0.25000 0.27823 0.31681 1.00000 0.02490
Bi8 0.75000 0.44231 0.32009 1.00000 0.02350
BiME2 0.25000 0.42113 0.00591 1.00000 0.03050
BiME3 0.75000 0.32724 0.37971 1.00000 0.03050
BiME4 0.75000 0.20482 0.43785 1.00000 0.02470
BiME5 0.25000 0.36761 0.44134 1.00000 0.02780
Pb1 0.25000 0.23449 0.00804 1.00000 0.03480
Pb2 0.75000 0.00411 0.11604 1.00000 0.03690
Pb3 0.75000 0.11799 0.17909 1.00000 0.03540
Pb4 0.75000 0.31548 0.18457 1.00000 0.03550
Pb5 0.75000 0.20538 0.24985 1.00000 0.03550
Pb6A 0.25000 -0.00230 0.31910 0.66000 0.03470
Bi6B 0.25000 0.00290 0.32580 0.34000 0.03470
Pb7A 0.25000 0.13850 0.36909 0.83000 0.04130
Bi7B 0.25000 0.11870 0.36910 0.17000 0.04130
Pb8A 0.25000 0.02970 0.42879 0.76000 0.03710
Bi8B 0.25000 0.04530 0.43320 0.24000 0.03710
Cu 0.75000 0.13400 0.30390 0.55000 0.03200
Fe 0.75000 0.14400 0.30700 0.45000 0.03200
Bi9 0.25000 0.04446 0.02586 0.85400 0.03250
Cu1 0.25000 0.08280 0.01120 0.17900 0.03600
Cu2 0.25000 -0.00220 0.04570 0.11300 0.03000
S1 0.75000 0.13450 0.02197 1.00000 0.02540
S2 0.75000 0.32420 0.01839 1.00000 0.02380
S3 0.25000 0.06540 0.07563 1.00000 0.02410
S4 0.25000 0.23930 0.06419 1.00000 0.02560
S5 0.25000 0.41600 0.06584 1.00000 0.02970
S6 0.75000 0.14120 0.12451 1.00000 0.02220
S7 0.75000 0.31570 0.12540 1.00000 0.02840
S8 0.75000 0.49080 0.12326 1.00000 0.02710
S9 0.25000 0.03480 0.15253 1.00000 0.02270
S10 0.25000 0.21800 0.17193 1.00000 0.02440
S11 0.25000 0.40810 0.17113 1.00000 0.02130
S12 0.25000 0.13300 0.22145 1.00000 0.02050
S13 0.25000 0.28050 0.22606 1.00000 0.02500
S14 0.75000 0.41700 0.22461 1.00000 0.02140
S15 0.75000 0.06070 0.27513 1.00000 0.03080
S16 0.25000 0.18190 0.29259 1.00000 0.02350
S17 0.75000 0.32270 0.28608 1.00000 0.02670
S18 0.25000 0.48820 0.29170 1.00000 0.02520
S19 0.75000 0.08000 0.33918 1.00000 0.02620
S20 0.75000 0.23030 0.34716 1.00000 0.03070
S21 0.25000 0.39200 0.35300 1.00000 0.02280
S22 0.75000 0.10330 0.40848 1.00000 0.02470
S23 0.25000 0.26930 0.40563 1.00000 0.02460
S24 0.75000 0.41900 0.41180 1.00000 0.03030
S25 0.75000 0.03640 0.47613 1.00000 0.02770
S26 0.25000 0.16360 0.46463 1.00000 0.02950
S27 0.75000 0.30680 0.46660 1.00000 0.02420
S28 0.25000 0.46290 0.47310 1.00000 0.03080
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019708
2 ROD 1000125
3 ROD 1000301
